1,2-dideuterio-cyclohexane-1r,2c-diol | 53897-39-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,2-dideuterio-cyclohexane-1r,2c-diol
• 英文别名: 1,2-dideuterio-cyclohexane-1r,2c-diol
• CAS: 53897-39-5
• 化学式: C₆H₁₂O₂
• 分子量: 118.144
• InChiKey: PFURGBBHAOXLIO-YVWJWNHSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.28
• 重原子数：
  8.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  40.46
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  hexaquochromium(II) 、 1,2-dideuterio-cyclohexane-1r,2c-diol 在 氧气 作用下， 以 重水 为溶剂， 生成 superoxopentaaquachromium(III)(2+)
  参考文献：
  名称：

  Hydride Abstraction from 1,2-Diols by the Pentaaqua(oxo)chromium(IV) Ion

  摘要：

  Kinetic studies of the oxidation of 1,2-diols by the pentaaqua(oxo)chromium(IV) ion, (H2O)5Cr(IV)=O2+, were carried out in dilute aqueous solutions of perchloric acid. These reactions yield the superoxochromium(III) ion CrOO2+, providing evidence that the two-electron reduction of Cr(IV)O2+ to Cr2+ occurred in a single step. The rate constants for the primary and secondary diols are comparable to each other and approximately 10 times larger than that for pinacol (k = 3.7 L mol-1 s-1). The kinetic isotope effect of the O-H hydrogens is negligible, k(H)/k(D) = 0.95-1.3, whereas that for the C-H hydrogens is substantial, k(H)/k(D) = 3.7-4.8. A 2-equiv mechanism is proposed, in which CrO2+ abstracts a hydride ion from an a-position in the primary and secondary diols and from alpha,beta-position in pinacol.

  DOI：

  10.1021/ic00084a007

文献信息

• Hydride Abstraction from 1,2-Diols by the Pentaaqua(oxo)chromium(IV) Ion
  作者：Ahmad Al-Ajlouni、Andreja Bakac、James H. Espenson

  DOI：10.1021/ic00084a007

  日期：1994.3

  Kinetic studies of the oxidation of 1,2-diols by the pentaaqua(oxo)chromium(IV) ion, (H2O)5Cr(IV)=O2+, were carried out in dilute aqueous solutions of perchloric acid. These reactions yield the superoxochromium(III) ion CrOO2+, providing evidence that the two-electron reduction of Cr(IV)O2+ to Cr2+ occurred in a single step. The rate constants for the primary and secondary diols are comparable to each other and approximately 10 times larger than that for pinacol (k = 3.7 L mol-1 s-1). The kinetic isotope effect of the O-H hydrogens is negligible, k(H)/k(D) = 0.95-1.3, whereas that for the C-H hydrogens is substantial, k(H)/k(D) = 3.7-4.8. A 2-equiv mechanism is proposed, in which CrO2+ abstracts a hydride ion from an a-position in the primary and secondary diols and from alpha,beta-position in pinacol.